S. Inagaki, S. Guan, T. Ohsuna, and O. Terasaki, An ordered mesoporous organosilica hybrid material with a crystal-like wall structure, Nature, vol.10, issue.6878, pp.304-307, 2002.
DOI : 10.1038/416304a

H. Li, M. Eddaoudi, M. O-'keeffe, and O. M. Yaghi, Design and synthesis of an exceptionally stable and highly porous metal-organic framework », Nature, vol.402, pp.276-279, 1999.

S. G. Telfer, « What Are These Things called MOFs?, Chemistry in new Zealand, vol.74, pp.9-14, 2010.

S. Kitagawa, R. Kitaura, and S. Noro, Functional Porous Coordination Polymers, Functional Porous Coordination Polymers, pp.2334-2375, 2004.
DOI : 10.1002/anie.200300610

O. K. Farha, A. O. Yazaydin, I. Eryazici, C. D. Malliakas, B. G. Hauser et al., De novo synthesis of a metal???organic framework material featuring ultrahigh surface area and gas storage capacities, Nature Chemistry, vol.17, issue.11, pp.944-948, 2010.
DOI : 10.1021/ja0570032

J. R. Long and O. M. Yaghi, The pervasive chemistry of metal???organic frameworks, Chemical Society Reviews, vol.38, issue.5, pp.1213-1214, 2009.
DOI : 10.1039/b903811f

L. J. Murray, M. Dinca, and J. R. Long, Hydrogen storage in metal???organic frameworks, Chemical Society Reviews, vol.112, issue.447, pp.1400-1417, 2009.
DOI : 10.1039/b802256a

S. S. Han, J. L. Mendoza-cortés, W. Goddard, and I. , ChemInform Abstract: Recent Advances on Simulation and Theory of Hydrogen Storage in Metal-Organic Frameworks and Covalent Organic Frameworks, ChemInform, vol.38, issue.29, pp.1460-1476, 2009.
DOI : 10.1002/chin.200929280

D. Zacher, O. Shekhah, C. Wöll, and R. A. Fisher, Thin films of metal???organic frameworks, Chemical Society Reviews, vol.130, issue.5, pp.1418-1429, 2009.
DOI : 10.1039/b807085g

A. M. Spokoyny, D. Kim, A. Sumrein, and C. A. Mirkin, Infinite coordination polymer nano- and microparticle structures, Infinite coordination polymer nano-and microparticule structures, pp.1218-1227, 2009.
DOI : 10.1002/smll.200900085

S. S. Chui, S. M. Lo, J. P. Charmant, A. G. Orpen, and I. D. Williams, A Chemically Functionalizable Nanoporous Material [Cu3(TMA)2(H2O)3]n, A Chemically Functionalizable Nanoporous Material [Cu3(TMA) 2 (H2O)3]n, pp.1148-1150, 1999.
DOI : 10.1126/science.283.5405.1148

S. Bordiga, L. Regli, F. Bonino, E. Groppo, C. Lamberti et al., Adsorption properties of HKUST-1 toward hydrogen and other small molecules monitored by IR, Physical Chemistry Chemical Physics, vol.70, issue.21, pp.2676-2685, 2007.
DOI : 10.1039/b703643d

A. R. Millward and O. M. Yaghi, Metal???Organic Frameworks with Exceptionally High Capacity for Storage of Carbon Dioxide at Room Temperature, Journal of the American Chemical Society, vol.127, issue.51, pp.17998-17999, 2005.
DOI : 10.1021/ja0570032

M. Eddaoudi, H. Li, and O. M. Yaghi, Highly Porous and Stable Metal???Organic Frameworks:?? Structure Design and Sorption Properties, Journal of the American Chemical Society, vol.122, issue.7, pp.1391-1397, 2000.
DOI : 10.1021/ja9933386

O. M. Yaghi, C. E. Davis, G. Li, and H. Li, Selective Guest Binding by Tailored Channels in a 3-D Porous Zinc(II)???Benzenetricarboxylate Network, Journal of the American Chemical Society, vol.119, issue.12, pp.2861-2868, 1997.
DOI : 10.1021/ja9639473

O. M. Yaghi, M. O-'keeffe, N. W. Ockwig, H. K. Chae, M. Eddaoudi et al., Reticular synthesis and the design of new materials, Reticular synthesis and the design of new materials, pp.705-714, 2003.
DOI : 10.1038/nature01650

M. Eddaoudi, J. Kim, N. Rosi, D. Vodak, J. Wachter et al., Systematic Design of Pore Size and Functionality in Isoreticular MOFs and Their Application in Methane Storage, Science, vol.295, issue.5554, pp.469-472, 2002.
DOI : 10.1126/science.1067208

J. L. Rowsell and O. M. Yaghi, Metal???organic frameworks: a new class of porous materials, Microporous and Mesoporous Materials, vol.73, issue.1-2, pp.3-14, 2004.
DOI : 10.1016/j.micromeso.2004.03.034

D. J. Tranchemontagne, J. L. Mendoza-cortés, M. O-'keeffe, and O. M. Yaghi, Secondary building units, nets and bonding in the chemistry of metal???organic frameworks, Chemical Society Reviews, vol.19, issue.suppl. 2, pp.1257-1283, 2009.
DOI : 10.1039/b817735j

N. L. Rosi, J. Kim, M. Eddaoudi, B. Chen, M. O-'keeffe et al., Rod Packings and Metal???Organic Frameworks Constructed from Rod-Shaped Secondary Building Units, Journal of the American Chemical Society, vol.127, issue.5, pp.1504-1518, 2005.
DOI : 10.1021/ja045123o

A. C. Sudik, A. P. Côté, and O. M. Yaghi, Metal-Organic Frameworks Based on Trigonal Prismatic Building Blocks and the New ???acs??? Topology, Inorganic Chemistry, vol.44, issue.9, pp.2998-3000, 2005.
DOI : 10.1021/ic050064g

B. Wang, A. P. Coté, H. Furukawa, M. O-'keeffe, and O. M. Yaghi, Colossal cages in zeolitic imidazolate frameworks as selective carbon dioxide reservoirs, Colossal cages in zeolitic imidazolate frameworks as selective carbon dioxide reservoirs, pp.207-211, 2008.
DOI : 10.1038/nature06900

R. Banerjee, H. Furukawa, D. Britt, C. Knobler, M. O-'keeffe et al., Control of Pore Size and Functionality in Isoreticular Zeolitic Imidazolate Frameworks and their Carbon Dioxide Selective Capture Properties, Journal of the American Chemical Society, vol.131, issue.11, pp.3875-3877, 2009.
DOI : 10.1021/ja809459e

R. Banerjee, A. Phan, B. Wang, C. Knobler, H. Furukawa et al., High-Throughput Synthesis of Zeolitic Imidazolate Frameworks and Application to CO2 Capture, High- Throughput Synthesis of Zeolitic Imidazolate Frameworks and Application to CO2 Capture, pp.939-943, 2008.
DOI : 10.1126/science.1152516

Z. Wang and S. M. Cohen, Postsynthetic modification of metal???organic frameworks, Chemical Society Reviews, vol.126, issue.5, pp.1315-1329, 2009.
DOI : 10.1039/b802258p

T. Wu, L. Shen, M. Luebbers, C. Hu, Q. Chen et al., Enhancing the stability of metal???organic frameworks in humid air by incorporating water repellent functional groups, Chemical Communications, vol.129, issue.12, pp.6120-6122, 2010.
DOI : 10.1039/c0cc01170c

J. Yang, A. Grzech, F. M. Mulder, and T. J. Dingemans, Methyl modified MOF-5: a water stable hydrogen storage material, Methyl modified MOF-5: a water stable hydrogen storage material, pp.5244-5246, 2011.
DOI : 10.1039/c1cc11054c

J. G. Nguyen and S. M. Cohen, Moisture-Resistant and Superhydrophobic Metal???Organic Frameworks Obtained via Postsynthetic Modification, Journal of the American Chemical Society, vol.132, issue.13, pp.4560-4561, 2010.
DOI : 10.1021/ja100900c

A. Demessence, D. M. D-'alessandro, M. L. Foo, and J. R. Long, Binding in a Water-Stable, Triazolate-Bridged Metal???Organic Framework Functionalized with Ethylenediamine, Journal of the American Chemical Society, vol.131, issue.25, pp.8784-8786, 2009.
DOI : 10.1021/ja903411w

D. Farrusseng, S. Aguado, and C. Pinel, Metal-Organic Frameworks: Opportunities for Catalysis, Angewandte Chemie International Edition, vol.309, issue.41, p.7502, 2009.
DOI : 10.1002/anie.200806063

URL : https://hal.archives-ouvertes.fr/hal-00431148

S. Q. Ma, D. F. Sun, M. Ambrogio, J. A. Fillinger, S. Parkin et al., Framework-Catenation Isomerism in Metal???Organic Frameworks and Its Impact on Hydrogen Uptake, Journal of the American Chemical Society, vol.129, issue.7, pp.1858-1859, 2007.
DOI : 10.1021/ja067435s

Y. Lan, H. Jiang, S. Li, and Q. Zu, Mesoporous Metal-Organic Frameworks with Size-tunable Cages: Selective CO2 Uptake, Encapsulation of Ln3+ Cations for Luminescence, and Column-Chromatographic Dye Separation, Advanced Materials, vol.45, issue.43, pp.5015-5020, 2011.
DOI : 10.1002/adma.201102880

Q. Fang, D. Yuan, J. Sculley, J. Li, Z. Han et al., Functional Mesoporous Metal???Organic Frameworks for the Capture of Heavy Metal Ions and Size-Selective Catalysis, Inorganic Chemistry, vol.49, issue.24, pp.11637-11642, 2010.
DOI : 10.1021/ic101935f

X. Lin, J. Jia, X. Zhao, K. M. Thomas, A. J. Blake et al., High H2 Adsorption by Coordination-Framework Materials, High H2 Adsorption by Coordination-Framework Materials, pp.7358-7364, 2006.
DOI : 10.1002/anie.200601991

X. S. Wang, S. Q. Ma, D. F. Sun, S. Parkin, and H. C. Zhou, A Mesoporous Metal???Organic Framework with Permanent Porosity, Journal of the American Chemical Society, vol.128, issue.51, pp.16474-16475, 2006.
DOI : 10.1021/ja066616r

]. D. Yuang, D. Zhao, D. J. Timmons, and H. Zhou, A stepwise transition from microporosity to mesoporosity in metal???organic frameworks by thermal treatment, Chem. Sci., vol.7, issue.1, pp.103-106, 2011.
DOI : 10.1039/C0SC00320D

P. L. Llewellyn, S. Bourrelly, C. Serre, A. Vimont, M. Daturi et al., in Mesoporous Metal???Organic Frameworks MIL-100 and MIL-101, High Uptakes of CO2 and CH4 in Mesoporous Metal-Organic Frameworks MIL-100 and MIL-101, pp.7245-7250, 2008.
DOI : 10.1021/la800227x

URL : https://hal.archives-ouvertes.fr/hal-01373900

G. Férey and C. Serre, Large breathing effects in three-dimensional porous hybrid matter: facts, analyses, rules and consequences, Chemical Society Reviews, vol.130, issue.5, pp.1380-1399, 2009.
DOI : 10.1039/b817360p

F. Coudert, A. Boutin, M. Jeffroy, C. Mellot-draznieks, and A. H. Fuchs, Thermodynamic Methods and Models to Study Flexible Metal-Organic Frameworks, Thermodynamic Methods and Models to Study Flexible Metal-Organic Framexorks, pp.247-258, 2011.
DOI : 10.1002/cphc.201000590

D. Dubbeldam, K. S. Walton, D. E. Ellis, and R. Q. Snurr, Exceptional Negative Thermal Expansion in Isoreticular Metal???Organic Frameworks, Angewandte Chemie, vol.43, issue.24, pp.4580-4583, 2007.
DOI : 10.1002/ange.200700218

D. Bradshaw, J. B. Claridge, E. J. Cussen, T. J. Prior, M. J. Rosseinsky et al., Design, Chirality, and Flexibility in Nanoporous Molecule-Based Materials, Chirality, and Flexibility in Nanoporous Molecule-Based Materials, pp.273-282, 2005.
DOI : 10.1021/ar0401606

S. Kitagawa and K. Uemura, Dynamic porous properties of coordination polymers inspired by hydrogen bonds, Chemical Society Reviews, vol.4, issue.2, pp.109-119, 2005.
DOI : 10.1039/b313997m

K. Uemura, R. Matsuda, and S. Kitagawa, Flexible microporous coordination polymers, Journal of Solid State Chemistry, vol.178, issue.8, pp.2420-2429, 2005.
DOI : 10.1016/j.jssc.2005.05.036

S. Horike, S. Shimomura, and S. Kitagawa, Soft porous crystals, Soft porous crystals, pp.695-704, 2009.
DOI : 10.1038/nchem.444

C. Mellot-draznieks, C. Serre, S. Surblé, N. Audebrand, and G. Férey, Very Large Swelling in Hybrid Frameworks:?? A Combined Computational and Powder Diffraction Study, Journal of the American Chemical Society, vol.127, issue.46, pp.16273-16278, 2005.
DOI : 10.1021/ja054900x

C. Serre, C. Mellot-draznieks, S. Surblé, N. Audebrand, Y. Filinchuk et al., Role of Solvent-Host Interactions That Lead to Very Large Swelling of Hybrid Frameworks, Science, vol.315, issue.5820, pp.1828-1831, 2007.
DOI : 10.1126/science.1137975

F. Millange, C. Serre, and G. Férey, ChemInform Abstract: Two Chain Gallium Fluorodiphosphates: Synthesis, Structure Solution, and Their Transient Presence During the Hydrothermal Crystallization of a Microporous Gallium Fluorophosphate., ChemInform, vol.33, issue.28, pp.826-827, 2002.
DOI : 10.1002/chin.200228025

T. Loiseau, C. Serre, C. Huguenard, G. Fink, F. Taulelle et al., A Rationale for the Large Breathing of the Porous Aluminum Terephthalate (MIL-53) Upon Hydration, A Rationale for the Large Breathing of the Porous Aluminum Terephthalate (MIL-53) Upon Hydration, pp.1373-1382, 2004.
DOI : 10.1002/chem.200305413

A. J. Fletcher, J. M. Thomas, and M. J. Rosseinsky, Flexibility in metal-organic framework materials: Impact on sorption properties, Journal of Solid State Chemistry, vol.178, issue.8, pp.2491-2510, 2005.
DOI : 10.1016/j.jssc.2005.05.019

J. Seo, R. Matsuda, H. Sakamoto, C. Bonneau, S. Kitagawa et al., A Pillared-Layer Coordination Polymer with a Rotatable Pillar Acting as a Molecular Gate for Guest Molecules, Journal of the American Chemical Society, vol.131, issue.35, pp.12792-12800, 2009.
DOI : 10.1021/ja904363b

K. Gedrich, M. Heitbaum, A. Notzon, I. Senkovska, R. Fröhlich et al., A Family of Chiral Metal-Organic Frameworks, Chemistry - A European Journal, vol.49, issue.7, pp.2099-2106, 2011.
DOI : 10.1002/chem.201002568

M. Heitbaum, F. Glorius, I. Escher, and . Asymmetrische-heterogene-katalyse, Asymmetrische heterogene Katalyse, Angewandte Chemie, vol.126, issue.183, pp.4850-4881, 2006.
DOI : 10.1002/ange.200504212

Z. Wang, G. Chen, K. Ding, and . Self, Self-Supported Catalysts, Chemical Reviews, vol.109, issue.2, pp.322-359, 2009.
DOI : 10.1021/cr800406u

L. Ma and W. Lin, Chirality-Controlled and Solvent-Templated Catenation Isomerism in Metal???Organic Frameworks, Journal of the American Chemical Society, vol.130, issue.42, pp.13834-13835, 2008.
DOI : 10.1021/ja804944r

L. Ma, J. M. Falkowski, C. Abney, and W. Li, A series of isoreticular chiral metal???organic frameworks as a tunable platform for asymmetric catalysis, Nature Chemistry, vol.101, issue.10, pp.838-846, 2010.
DOI : 10.1038/nchem.738

D. Sun, D. J. Collins, Y. Ke, J. Zuo, and H. Zhou, Construction of Open Metal???Organic Frameworks Based on Predesigned Carboxylate Isomers: From Achiral to Chiral Nets, Chemistry - A European Journal, vol.7, issue.14, pp.3768-3776, 2006.
DOI : 10.1002/chem.200501340

R. E. Morris and X. Bu, Induction of chiral porous solids containing only achiral building blocks, Nature Chemistry, vol.1, issue.5, pp.353-361, 2010.
DOI : 10.1038/nchem.628

A. Mallick, S. Saha, P. Pachfule, S. Roy, and R. Banerjee, Selective CO2 and H2 adsorption in a chiral magnesium-based metal organic framework (Mg-MOF) with open metal sites, Journal of Materials Chemistry, vol.103, issue.41, pp.9073-9080, 2010.
DOI : 10.1039/c0jm01125h

J. J. Perry, I. , J. A. Perman, and M. J. Zaworotko, ChemInform Abstract: Design and Synthesis of Metal-Organic Frameworks Using Metal-Organic Polyhedra as Supermolecular Building Blocks, ChemInform, vol.38, issue.29, pp.1400-1417, 2009.
DOI : 10.1002/chin.200929232

A. U. Czaja, N. Trukhan, and U. Müller, Industrial applications of metal???organic frameworks, Chemical Society Reviews, vol.120, issue.5, pp.1284-1293, 2009.
DOI : 10.1039/b804680h

S. Brunauer, The adsorption of gases and vapours, 1943.

S. Brunauer, P. H. Emmett, and E. Teller, Adsorption of Gases in Multimolecular Layers, Journal of the American Chemical Society, vol.60, issue.2, pp.309-319, 1938.
DOI : 10.1021/ja01269a023

N. L. Rosi, J. Eckert, M. Eddaoudi, D. T. Vodak, J. Kim et al., Hydrogen Storage in Microporous Metal-Organic Frameworks, Hydrogen Storage in Microporous Metal-Organic Frameworks, pp.1127-1129, 2003.
DOI : 10.1126/science.1083440

H. K. Chae, D. Y. Siberio-pérez, J. Kim, Y. B. Go, M. Eddaoudi et al., A route to high surface area, porosity and inclusion of large molecules in crystals, Nature, vol.427, issue.6974, pp.523-527, 2004.
DOI : 10.1038/nature02311

G. Férey, C. Mellot-draznieks, C. Serre, F. Millange, J. Dutour et al., A Chromium Terephthalate-Based Solid with Unusually Large Pore Volumes and Surface Area, Science, vol.309, issue.5743, pp.2040-2042, 2005.
DOI : 10.1126/science.1116275

T. J. Barton, L. M. Bull, W. G. Klemperer, D. A. Loy, B. Mc-enaney et al., Tailored Porous Materials, Tailored Porous Materials, pp.2633-2656, 1999.
DOI : 10.1021/cm9805929

F. Stallmach, S. Groeger, V. Kuenzel, J. Kaerger, O. M. Yaghi et al., NMR-Untersuchungen zur Diffusion von Kohlenwasserstoffen im metall-organischen Netzwerk MOF-5, NMR- Untersuchungen zur Diffusion von Kohlenwasserstoffen im metall-organischen Netzwerk MOF-5 », pp.2177-2181, 2006.
DOI : 10.1002/ange.200502553

J. Li, R. J. Kuppler, and H. Zhou, Selective gas adsorption and separation in metal???organic frameworks, Chemical Society Reviews, vol.328, issue.5, pp.1477-1504, 2009.
DOI : 10.1039/b802426j

U. Mueller, M. Schubert, F. Teich, H. Puetter, K. Schierle-arndt et al., Metal???organic frameworks???prospective industrial applications, Metal-organic frameworks-prospective industrial applications, pp.626-636, 2006.
DOI : 10.1039/B511962F

G. Férey, Hybrid porous solids: past, present, future, Chem. Soc. Rev., vol.294, issue.123, pp.191-214, 2008.
DOI : 10.1039/B618320B

B. Arstad, H. Fjellvångströmg, K. O. Kongshaug, O. Swang, and R. Blom, Amine functionalised metal organic frameworks (MOFs) as??adsorbents for carbon dioxide, Adsorption, vol.44, issue.6, pp.755-762, 2008.
DOI : 10.1007/s10450-008-9137-6

P. L. Llewellyn, S. Bourrelly, C. Serre, Y. Filinchuk, and G. Férey, How Hydration Drastically Improves Adsorption Selectivity for CO2 over CH4 in the Flexible Chromium Terephthalate MIL-53, Angewandte Chemie, vol.24, issue.46, pp.7915-7918, 2006.
DOI : 10.1002/ange.200602278

T. K. Maji, G. Mostafa, and H. Ch, Chang et S. Kitagawa, « Porous Lanthanide-Organic Framework with Zeolite-Like Topology, Chem. Comm, pp.2436-2438, 2005.

A. G. Wong-foy, A. J. Matzger, and O. M. Yaghi, Saturation Uptake in Microporous Metal???Organic Frameworks, Exceptional H2 Saturation Uptake in Microporous Metal-Organic Frameworks, pp.3494-3495, 2006.
DOI : 10.1021/ja058213h

R. Matsuda, R. Kitaura, S. Kitagawa, Y. Kubota, R. V. Belosludov et al., Highly controlled acetylene accommodation in a metal???organic microporous material, Nature, vol.38, issue.7048, pp.238-241, 2005.
DOI : 10.1103/PhysRevB.54.11169

B. Chen, N. W. Ockwig, A. R. Millward, D. S. Contreras, and O. M. Yaghi, High H2 Adsorption in a Microporous Metal-Organic Framework with Open Metal Sites, High H2 Adsorption in a Microporous Metal-Organic Framework with Open Metal Sites, pp.4823-4827, 2005.
DOI : 10.1002/ange.200462787

T. Mueller and G. Ceder, A Density Functional Theory Study of Hydrogen Adsorption in MOF-5, The Journal of Physical Chemistry B, vol.109, issue.38, pp.17974-17983, 2005.
DOI : 10.1021/jp051202q

S. Hermes, M. Schröter, R. Schmid, L. Khodeir, M. Muhler et al., Metall@MOF: Beladung hoch por??ser Koordinationspolymergitter durch Metallorganische Chemische Dampfabscheidung, Beladung hoch poröser Koordinationspolymergitter durch Metallorganische Chemische Dampfabscheidung, pp.6394-6397, 2005.
DOI : 10.1002/ange.200462515

W. Mori, T. Sato, T. Ohmura, C. N. Kato, and T. Takei, Functional microporous materials of metal carboxylate: Gas-occlusion properties and catalytic activities, Journal of Solid State Chemistry, vol.178, issue.8, pp.2555-2573, 2005.
DOI : 10.1016/j.jssc.2005.07.009

T. Sato, W. Mori, C. N. Nato, E. Yanaoka, T. Kuribayashi et al., Novel microporous rhodium(II) carboxylate polymer complexes containing metalloporphyrin: syntheses and catalytic performances in hydrogenation of olefins, Journal of Catalysis, vol.232, issue.1, pp.186-198, 2005.
DOI : 10.1016/j.jcat.2005.02.007

B. L. Hammond, J. W. Lester, and P. J. Reynolds, Monte Carlo methods in ab initio quantum chemistry, 1994.
DOI : 10.1142/1170

W. M. Foulkes, L. Mitas, R. J. Needs, and G. , Quantum Monte Carlo simulations of solids, Quantum Monte Carlo simulations of solids, pp.33-83, 2001.
DOI : 10.1103/RevModPhys.73.33

A. Szabo and N. S. Ostlund, Modern quantum chemistry: introduction to advanced electronic structure theory, 1989.

C. Moller and M. S. Plesset, « Note on an approximation treatment for many-electrons systems », Phys. Rev, pp.618-622, 1934.

A. F. Voter, INTRODUCTION TO THE KINETIC MONTE CARLO METHOD, 2005.
DOI : 10.1007/978-1-4020-5295-8_1

N. Metropolis, A. W. Rosenbluth, M. N. Rosenbluth, A. H. Teller, and E. Teller, Equation of State Calculations by Fast Computing Machines, Equation of state calculations by fast computing machines, pp.1087-1092, 1953.
DOI : 10.1063/1.1699114

W. Feller, An introduction to probability theory and its applications, 1950.

M. Creutz, Microcanonical Monte Carlo Simulation, Microcanonical Monte Carlo simulations, pp.1411-1414, 1983.
DOI : 10.1103/PhysRevLett.50.1411

J. K. Brennan and W. G. Madden, Phase Coexistence Curves for Off-Lattice Polymer???Solvent Mixtures:?? Gibbs-Ensemble Simulations, Macromolecules, vol.35, issue.7, pp.2827-2834, 2002.
DOI : 10.1021/ma0112321

J. Errington and A. Panagiotopoulos, New intermolecular potential models for benzene and cyclohexane, The Journal of Chemical Physics, vol.111, issue.21, pp.9731-9738, 1999.
DOI : 10.1063/1.480308

E. Bourasseau, P. Ungerer, and A. Boutin, Prediction of Equilibrium Properties of Cyclic Alkanes by Monte Carlo SimulationNew Anisotropic United Atoms Intermolecular PotentialNew Transfer Bias Method, The Journal of Physical Chemistry B, vol.106, issue.21, pp.5483-5491, 2002.
DOI : 10.1021/jp014190r

R. F. Cracknell, D. Nicholson, N. G. Parsonage, and H. Evans, Rotational insertion bias: a novel method for simulating dense phases of structured particles, with particular application to water, Molecular Physics, vol.7, issue.5, pp.931-943, 1990.
DOI : 10.1063/1.1734110

B. Smit, Grand canonical Monte Carlo simulations of chain molecules: adsorption isotherms of alkanes in zeolites, Molecular Physics, vol.263, issue.1, pp.153-172, 1995.
DOI : 10.1080/00268979200100761

A. W. Rosenbluth and M. N. Rosenbluth, Monte Carlo Calculation of the Average Extension of Molecular Chains, The Journal of Chemical Physics, vol.23, issue.2, pp.356-359, 1954.
DOI : 10.1063/1.1741967

B. Rotenberg, M. Salanne, C. Simon, and R. Vuilleumier, From Localized Orbitals to Material Properties: Building Classical Force Fields for Nonmetallic Condensed Matter Systems, Physical Review Letters, vol.104, issue.13, pp.138301-138304, 2010.
DOI : 10.1103/PhysRevLett.104.138301

URL : https://hal.archives-ouvertes.fr/hal-00531715

P. P. Ewald, Die Berechnung optischer und elektrostatischer Gitterpotentiale, Die Berechnung optischer und elektrostatischer Gitterpotentiale, pp.253-287, 1921.
DOI : 10.1002/andp.19213690304

D. M. Heyes, Electrostatic potentials and fields in infinite point charge lattices, Electrostatic potentials and fields in infinte point charge lattices, pp.1924-1929, 1981.
DOI : 10.1063/1.441285

D. M. Ruthven, Principles of adsorption and adsorption processes, 1984.

R. T. Yang, Gas separation by adsorption processes, Butterworths, 1987.
DOI : 10.1142/p037

H. G. Karge and J. Weitkam, Zeolites as Catalysts, Sorbents and Detergent Builders, 1973.

M. H. Simonot-grange and A. Cointot, Thrierr-Sorel, « Etude des systèmes divariants zéoliteeau . Cas de la stilbite. Comparaison avec la heulandite, Bull. Soc. Chim. Fr, vol.11, pp.4286-4297, 1970.

T. A. Qian-rong-fang, M. D. Makal, H. Young, and . Zhou, RECENT ADVANCES IN THE STUDY OF MESOPOROUS METAL-ORGANIC FRAMEWORKS, Comments on Inorganic Chemistry, vol.3, issue.5-6, pp.165-195, 2010.
DOI : 10.1002/anie.200601878

B. G. Aristov, V. Bosacek, and A. V. Kiselev, Dependence of adsorption of krypton and xenon by crystals of zeolite LiX and NaX on pressure and temperature, Transactions of the Faraday Society, vol.63, pp.2057-2067, 1967.
DOI : 10.1039/tf9676302057

K. S. Walton, A. R. Millward, D. Dubbeldam, H. Frost, J. J. Low et al., Understanding Inflections and Steps in Carbon Dioxide Adsorption Isotherms in Metal-Organic Frameworks, Journal of the American Chemical Society, vol.130, issue.2, pp.406-407, 2008.
DOI : 10.1021/ja076595g

I. Langmuir, THE ADSORPTION OF GASES ON PLANE SURFACES OF GLASS, MICA AND PLATINUM., Journal of the American Chemical Society, vol.40, issue.9, pp.1361-1403, 1918.
DOI : 10.1021/ja02242a004

T. L. Hill, Statistical Mechanics of Multimolecular Adsorption II. Localized and Mobile Adsorption and Absorption, The Journal of Chemical Physics, vol.14, issue.7, pp.441-453, 1946.
DOI : 10.1063/1.1724166

A. L. Myers and P. A. Monson, Adsorption in Porous Materials at High Pressure:?? Theory and Experiment, Langmuir, vol.18, issue.26, pp.10261-10273, 2002.
DOI : 10.1021/la026399h

D. Nicholson and N. G. Parsonage, Computer Simulation and Statistical Mechanics of Adsorption, 1982.

M. Born and K. Huang, Dynamical Theory of Crystal Lattices, American Journal of Physics, vol.23, issue.7, 1954.
DOI : 10.1119/1.1934059

E. Deumens, A. Diz, R. Longo, and Y. Ohrn, Time-dependent theoretical treatments of the dynamics of electrons and nuclei in molecular systems, Reviews of Modern Physics, vol.66, issue.3, pp.917-983, 1994.
DOI : 10.1103/RevModPhys.66.917

R. Car and M. Parrinello, Unified Approach for Molecular Dynamics and Density-Functional Theory, Physical Review Letters, vol.55, issue.22, pp.2471-2474, 1985.
DOI : 10.1103/PhysRevLett.55.2471

P. Hohenberg and W. Kohn, Inhomogeneous Electron Gas, Physical Review, vol.136, issue.3B, pp.864-871, 1964.
DOI : 10.1103/PhysRev.136.B864

W. Kohn and L. J. Sham, Self-Consistent Equations Including Exchange and Correlation Effects, Physical Review, vol.140, issue.4A, pp.1133-1138, 1965.
DOI : 10.1103/PhysRev.140.A1133

J. P. Perdew and A. Zunger, Self-interaction correction to density-functional approximations for many-electron systems, Physical Review B, vol.23, issue.10, pp.5048-5079, 1981.
DOI : 10.1103/PhysRevB.23.5048

C. Lee, D. Vanderbilt, K. Laasonen, R. Car, and M. Parrinello, studies on the structural and dynamical properties of ice, Ab initio studies on the structural and dynamical properties of ice, pp.4863-4872, 1993.
DOI : 10.1103/PhysRevB.47.4863

M. Sprik, J. Hutter, and M. Parrinello, molecular dynamics simulation of liquid water: Comparison of three gradient???corrected density functionals, The Journal of Chemical Physics, vol.105, issue.3, pp.1142-1152, 1996.
DOI : 10.1063/1.471957

A. Becke, Density-functional exchange-energy approximation with correct asymptotic behavior, Physical Review A, vol.38, issue.6, pp.3098-3100, 1988.
DOI : 10.1103/PhysRevA.38.3098

C. Lee, W. Yang, and R. G. Parr, Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density, Physical Review B, vol.37, issue.2, pp.785-789, 1988.
DOI : 10.1103/PhysRevB.37.785

A. D. Becke, Density???functional thermochemistry. III. The role of exact exchange, The Journal of Chemical Physics, vol.98, issue.7, pp.5648-5652, 1993.
DOI : 10.1063/1.464913

P. Pulay, Ab initio calculation of force constants and equilibrium geometries in polyatomic molecules », Molec. Phys, pp.197-204, 1969.

N. Troullier and J. L. Martins, Efficient pseudopotentials for plane-wave calculations, Physical Review B, vol.43, issue.3, 1991.
DOI : 10.1103/PhysRevB.43.1993

D. Fairen-jimenez, N. A. Seaton, and T. Düren, Unusual Adsorption Behavior on Metal???Organic Frameworks, Unusual Adsorption Behavior on Metal-Organic Frameworks, pp.14694-14699, 2010.
DOI : 10.1021/la102831e

M. D. Toni, P. Pullumbi, F. Coudert, and A. H. Fuchs, Understanding the Effect of Confinement on the Liquid???Gas Transition: A Study of Adsorption Isotherms in a Family of Metal???Organic Frameworks, The Journal of Physical Chemistry C, vol.114, issue.49, pp.21631-21637, 2010.
DOI : 10.1021/jp108715q

E. A. Ustinov, D. D. Do, and M. Jaroniec, Modeling Nitrogen Adsorption in Spherical Pores of Siliceous Materials by Density Functional Theory, Journal of Chemical Theory and Computation, vol.1, issue.4, pp.653-661, 2005.
DOI : 10.1021/ct049903z

A. H. Fuchs and A. K. Cheetham, Adsorption of Guest Molecules in Zeolitic Materials: Computational Aspects, The Journal of Physical Chemistry B, vol.105, issue.31, pp.7375-7383, 2001.
DOI : 10.1021/jp010702q

A. Mackie, B. Tavitian, A. Boutin, and A. H. Fuchs, Vapour-Liquid Phase Equilibria Predictions of Methane???Alkane Mixtures by Monte Carlo Simulation, Molecular Simulation, vol.32, issue.1, pp.1-15, 1997.
DOI : 10.1021/la00039a027

V. Lachet, A. Boutin, B. Tavitian, and A. H. Fuchs, -Xylene Mixtures Adsorbed in NaY Zeolite, The Journal of Physical Chemistry B, vol.102, issue.46, pp.9224-9233, 1998.
DOI : 10.1021/jp980946j

URL : https://hal.archives-ouvertes.fr/hal-01179740

. Ph, B. Ungerer, A. Tavitian, and . Boutin, Applications of Molecular Simulation in the Oil and Gaz Industry, Editions TECHNIP, 2005.

M. Baus, L. R. Rull, and J. Ryckaert, Observation, Prediction and Simulation of Phase Transitions in Complex Fluids, 1994.
DOI : 10.1007/978-94-011-0065-6

J. J. Potoff and J. I. Siepmann, Vapor???liquid equilibria of mixtures containing alkanes, carbon dioxide, and nitrogen, AIChE Journal, vol.44, issue.7, pp.1676-1682, 2001.
DOI : 10.1002/aic.690470719

S. L. Mayo, B. D. Olafson, and W. A. Gossard, DREIDING: a generic force field for molecular simulations, The Journal of Physical Chemistry, vol.94, issue.26, pp.8897-8909, 1990.
DOI : 10.1021/j100389a010

L. Sarkisov and P. Monson, Modeling of Adsorption and Desorption in Pores of Simple Geometry Using Molecular Dynamics, Langmuir, vol.17, issue.24, pp.7600-7604, 2001.
DOI : 10.1021/la015521u

J. C. Rasaiah and S. Garde, Water in Nonpolar Confinement: From Nanotubes to Proteins and Beyond, Annual Review of Physical Chemistry, vol.59, issue.1, pp.713-740, 2008.
DOI : 10.1146/annurev.physchem.59.032607.093815

K. Kaneko, R. F. Cracknell, D. Nicholson, and . Nitrogen, Nitrogen Adsorption in Slit Pores at Ambient Temperatures: Comparison of Simulation and Experiment, Langmuir, vol.10, issue.12, pp.4606-4609, 1994.
DOI : 10.1021/la00024a036

K. Morishige and Y. Nakamura, Nature of Adsorption and Desorption Branches in Cylindrical Pores, Langmuir, vol.20, issue.11, pp.4503-4506, 2004.
DOI : 10.1021/la030414g

H. Woo, A. R. Dinner, and B. Roux, Grand canonical Monte Carlo simulations of water in protein environments, The Journal of Chemical Physics, vol.121, issue.13, pp.6392-6400, 2004.
DOI : 10.1063/1.1784436

K. S. Sing, D. H. Everett, R. A. Haul, L. Moscou, R. A. Pierotti et al., Reporting physisorption data for gas/solid systems with special reference to the determination of surface area and porosity (Provisional), Pure and Applied Chemistry, vol.54, issue.11, pp.603-619, 1985.
DOI : 10.1351/pac198254112201

M. D. Donohue and G. L. Aranovich, A new classification of isotherms for Gibbs adsorption of gases on solids, Fluid Phase Equilibria, vol.158, issue.160, pp.557-563, 1999.
DOI : 10.1016/S0378-3812(99)00074-6

F. Caillez, G. Stirnemann, A. Boutin, I. Demachy, and A. H. Fuchs, Does Water Condense in Hydrophobic Cavities? A Molecular Simulation Study of Hydration in Heterogeneous Nanopores, The Journal of Physical Chemistry C, vol.112, issue.28, pp.10435-10445, 2008.
DOI : 10.1021/jp710746b

A. Galarneau, B. Lefèvre, H. Cambon, B. Coasne, S. Valange et al., Pore-Shape Effects in Determination of Pore Size of Ordered Mesoporous Silicas by Mercury Intrusion, The Journal of Physical Chemistry C, vol.112, issue.33, pp.12921-12927, 2008.
DOI : 10.1021/jp075815+

URL : https://hal.archives-ouvertes.fr/hal-00311915

E. W. Washburn, The Dynamics of Capillary Flow, Physical Review, vol.17, issue.3, pp.273-283, 1921.
DOI : 10.1103/PhysRev.17.273

F. Caillez, M. Trzpit, M. Soulard, I. Demachy, A. Boutin et al., Thermodynamics of water intrusion in nanoporous hydrophobic solids, Thermodynamics of Water Intrusion in Nanoporous Hydrophobic Solids, pp.4817-4826, 2008.
DOI : 10.1039/b805117h

F. Coudert, F. Caillez, R. Vuillemer, A. H. Fuchs, and A. Boutin, Water nanodroplets confined in zeolite pores, Water Nanodroplets Confined in Zeolite Pores, pp.377-398, 2009.
DOI : 10.1039/B804992K

S. Paranthaman, F. Coudert, and A. H. Fuchs, Water adsorption in hydrophobic MOF channels, Water Adsorption in Hydrophobic MOF Channels, pp.8123-8129, 2010.
DOI : 10.1039/b925074c

URL : https://hal.archives-ouvertes.fr/hal-00548067

M. Trzpit, M. Soulard, J. Patarin, N. Desbiens, F. Caillez et al., The Effect of Local Defects on Water Adsorption in Silicalite-1 Zeolite:?? A Joint Experimental and Molecular Simulation Study, Langmuir, vol.23, issue.20, pp.10131-10139, 2007.
DOI : 10.1021/la7011205

URL : https://hal.archives-ouvertes.fr/hal-00185637

F. Caillez, A. Boutin, I. Demachy, and A. H. Fuchs, Thermodynamic study of water confinement in hydrophobic zeolites by Monte Carlo simulations, Thermodynamic Study of Water Confinement in Hydrophobic Zeolites by Monte Carlo Simulations, pp.24-30, 2009.
DOI : 10.1002/aic.10371

G. Ortiz, S. Brandès, Y. Rousselin, and R. Guilard, Selective CO2 Adsorption by a Triazacyclononane-Bridged Microporous Metal-Organic Framework, Chemistry - A European Journal, vol.30, issue.24, pp.6689-6695, 2011.
DOI : 10.1002/chem.201003680

M. D. Toni, F. Coudert, S. Paranthaman, P. Pullumbi, A. Boutin et al., Molecular Simulation of a Zn???Triazamacrocyle Metal???Organic Frameworks Family with Extraframework Anions, The Journal of Physical Chemistry C, vol.116, issue.4, pp.2952-2959, 2012.
DOI : 10.1021/jp209895d

C. Beauvais, Effet de l'eau sur les propriétés d'adsorption d'un solide nanoporeux, thèse de doctorat de l, 2004.

C. Beauvais, X. Guerrault, F. Coudert, A. Boutin, and A. H. Fuchs, Distribution of Sodium Cations in Faujasite-Type Zeolite:?? A Canonical Parallel Tempering Simulation Study, The Journal of Physical Chemistry B, vol.108, issue.1, pp.399-404, 2004.
DOI : 10.1021/jp036085i

URL : https://hal.archives-ouvertes.fr/hal-00367857

C. Beauvais, A. Boutin, and A. H. Fuchs, Adsorption of water in zeolite sodium-faujasite, Comptes Rendus Chimie, vol.8, issue.3-4, pp.485-490, 2005.
DOI : 10.1016/j.crci.2004.11.011

URL : https://hal.archives-ouvertes.fr/hal-00116193

J. E. Straub and M. Karplus, Molecular dynamics study of the photodissociation of carbon monoxide from myoglobin: Ligand dynamics in the first 10 ps, Chemical Physics, vol.158, issue.2-3, pp.221-248, 1991.
DOI : 10.1016/0301-0104(91)87068-7

W. L. Jorgensen, J. Chandrasekhar, J. D. Madura, R. W. Impey, and M. L. Klein, Comparison of simple potential functions for simulating liquid water, Comparison of simple potential functions for simulating liquid water, pp.926-936, 1983.
DOI : 10.1063/1.445869

D. Möller, J. Oprzynski, A. Müller, and J. Fisher, Prediction of thermodynamic properties of fluid mixtures by molecular dynamics simulations: methane-ethane, Molecular Physics, vol.16, issue.2, pp.363-378, 1992.
DOI : 10.1063/1.439486

B. Kuchta and B. D. Etters, on graphite, Physical Review B, vol.36, issue.6, pp.3400-3406, 1987.
DOI : 10.1103/PhysRevB.36.3400

URL : https://hal.archives-ouvertes.fr/hal-00820300

G. Galassi and T. Tildesley, Phase Diagrams of Diatomic Molecules Using the Gibbs Ensemble Monte Carlo Method, Phase Diagrams of Diatomic Molecules Using the Gibbs Ensemble Monte Carlo Method, pp.11-24, 1994.
DOI : 10.1080/00268977500102461

L. Zhang and J. I. , Direct calculation of Henry???s law constants from Gibbs ensemble Monte Carlo simulations: nitrogen, oxygen, carbon dioxide and methane in ethanol, Theoretical Chemistry Accounts, vol.105, issue.5, pp.391-397, 2006.
DOI : 10.1007/s00214-005-0073-1

V. P. Sokhan, D. Nicholson, and N. Quirke, Transport properties of nitrogen in single walled carbon nanotubes, The Journal of Chemical Physics, vol.120, issue.8, pp.3855-3863, 2004.
DOI : 10.1063/1.1643726

L. Sarkisov, T. Duren, and R. Q. Snurr, Molecular modelling of adsorption in novel nanoporous metal???organic materials, Molecular Physics, vol.98, issue.2, pp.211-221, 2004.
DOI : 10.1021/j100182a009

M. K. Rana, F. G. Pazzona, and G. B. , Estimation of Partial Charges in Small Zeolite Imidazolate Frameworks from Density Functional Theory Calculations, Journal of Chemical Theory and Computation, vol.7, issue.6, pp.1575-1582, 2011.
DOI : 10.1021/ct100685p

V. Finsy, S. Calero, E. Garcia-peirez, P. J. Merkling, G. Vedts et al., Low-coverage adsorption properties of the metal???organic framework MIL-47 studied by pulse chromatography and Monte Carlo simulations, Physical Chemistry Chemical Physics, vol.111, issue.18, pp.3515-3521, 2009.
DOI : 10.1039/b822247a

C. Adamo and V. Barone, Toward reliable density functional methods without adjustable parameters: The PBE0 model, The Journal of Chemical Physics, vol.110, issue.13, pp.6158-6169, 1999.
DOI : 10.1063/1.478522

C. M. Breneman and K. B. Wiberg, Determining atom-centered monopoles from molecular electrostatic potentials. The need for high sampling density in formamide conformational analysis, Journal of Computational Chemistry, vol.109, issue.3, pp.361-373, 1990.
DOI : 10.1002/jcc.540110311

V. Finsy, S. Calero, E. Garcia-pérez, P. J. Merkling, G. Vedts et al., Low-coverage adsorption properties of the metal???organic framework MIL-47 studied by pulse chromatography and Monte Carlo simulations, Physical Chemistry Chemical Physics, vol.111, issue.18, pp.3515-3521, 2009.
DOI : 10.1039/b822247a

Q. Xu, C. Zhong, and «. A. , A General Approach for Estimating Framework Charges in Metal???Organic Frameworks, The Journal of Physical Chemistry C, vol.114, issue.11, pp.5035-5042, 2010.
DOI : 10.1021/jp910522h

T. Frising and P. Leflaive, Extraframework cation distributions in X and Y faujasite zeolites: A review, Microporous and Mesoporous Materials, vol.114, issue.1-3, pp.27-63, 2008.
DOI : 10.1016/j.micromeso.2007.12.024

N. Desbiens, Simulation Moléculaire de l'Adsorption d'eau dans des zéolithes hydrophobes, thèse de doctorat de l, 2006.

T. Duren and R. Q. Snurr, -Butane Mixtures, The Journal of Physical Chemistry B, vol.108, issue.40, pp.15703-15708, 2004.
DOI : 10.1021/jp0477856

URL : https://hal.archives-ouvertes.fr/in2p3-00008788

T. Duren, L. Sarkisov, O. M. Yaghi, and R. Q. Snurr, Design of New Materials for Methane Storage, Design of New Materials for Methane Storage, pp.2683-2689, 2004.
DOI : 10.1021/la0355500

J. Puibasset, R. J. , and -. Pellenq, Grand Canonical Monte Carlo Simulation Study of Water Adsorption in Silicalite at 300 K, The Journal of Physical Chemistry B, vol.112, issue.20, pp.6390-6397, 2008.
DOI : 10.1021/jp7097153

URL : https://hal.archives-ouvertes.fr/hal-00303812

P. Pascual, P. Pernot, P. Ungerer, B. Tavitian, and A. Boutin, Development of a transferable guest???host force field for adsorption of hydrocarbons in zeolites : I. Reinvestigation of alkane adsorption in silicalite by grand canonical Monte Carlo simulation, Phys. Chem. Chem. Phys., vol.75, issue.197, pp.3684-3693, 2003.
DOI : 10.1039/B304209J

A. O. Yazaydin, A. I. Benin, S. A. Faheem, P. Jakubczak, J. J. Low et al., Adsorption in Metal-Organic Frameworks via Occupation of Open-Metal Sites by Coordinated Water Molecules, Enhanced CO2 Adsorption in Metal-Organic Frameworks via Occupation of Open-Metal Sites by Coordinated Water Molecules, pp.1425-1430, 2009.
DOI : 10.1021/cm900049x

P. L. Llewellyn, S. Bourrelly, C. Serre, Y. Filinchuk, and G. Férey, How Hydration Drastically Improves Adsorption Selectivity for CO2 over CH4 in the Flexible Chromium Terephthalate MIL-53, Angewandte Chemie International Edition, vol.24, issue.46, pp.7751-7754, 2006.
DOI : 10.1002/anie.200602278

Y. F. Chen, R. Babarao, S. I. Sandler, and J. W. Jiang, Metal???Organic Framework MIL-101 for Adsorption and Effect of Terminal Water Molecules: From Quantum Mechanics to Molecular Simulation, Langmuir, vol.26, issue.11, pp.8743-8750, 2010.
DOI : 10.1021/la904502h

P. Galhotra, J. G. Navea, S. C. Lansen, and V. H. Grassian, Carbon dioxide (C16O2 and C18O2) adsorption in zeolite Y materials: effect of cation, adsorbed water and particle size, Energy & Environmental Science, vol.104, issue.47, pp.401-409, 2009.
DOI : 10.1039/b814908a

C. Beauvais, A. Boutin, and A. H. Fuchs, Adsorption of Water and Aromatics in Faujasite Zeolites: A Molecular Simulation Study, Adsorption, vol.126, issue.130, pp.279-282
DOI : 10.1007/s10450-005-5937-0

URL : https://hal.archives-ouvertes.fr/hal-00125181

J. C. Moïse and J. Bellat, « Effect of preadsorbed water on the adsorption of p-xylene and m-xylene mixtures on BaX and BaY zeolites, J. Phys. Chem. B, vol.109, pp.1739-1744, 2005.

F. Coudert, R. Vuilleumier, and A. Boutin, Dipole Moment, Hydrogen Bonding and IR Spectrum of Confined Water, Dipole Moment, Hydrogen Bonding and IR Spectrum of Confined Water, pp.2464-2467, 2006.
DOI : 10.1002/cphc.200600561

URL : https://hal.archives-ouvertes.fr/hal-00121925

R. J. Pellenq, T. Roussel, and J. Puibasset, Molecular simulations of water in hydrophobic microporous solids, Molecular simulations of water in hydrophobic microporous solids, pp.733-742, 2008.
DOI : 10.1007/s10450-008-9135-8

URL : https://hal.archives-ouvertes.fr/hal-00475810

B. M. Pettitt and P. J. Rossky, Alkali halides in water: Ion???solvent correlations and ion???ion potentials of mean force at infinite dilution, The Journal of Chemical Physics, vol.84, issue.10, pp.5836-5844, 1986.
DOI : 10.1063/1.449894

J. G. Harris and K. H. Yung, Carbon Dioxide's Liquid-Vapor Coexistence Curve And Critical Properties as Predicted by a Simple Molecular Model, The Journal of Physical Chemistry, vol.99, issue.31, pp.12021-12024, 1995.
DOI : 10.1021/j100031a034

J. M. Adams and D. A. Haselden, The structure of dehydrated zeolite 5A () by neutron profile refinement, Journal of Solid State Chemistry, vol.51, issue.1, pp.83-90, 1984.
DOI : 10.1016/0022-4596(84)90318-9

L. T. Furlan, B. Z. Chavez, and C. Santana, Separation of liquid mixtures of p-xylene and o-xylene in X-zeolites: the role of water content on the adsorbent selectivity, Industrial & Engineering Chemistry Research, vol.31, issue.7, pp.1780-1784, 1992.
DOI : 10.1021/ie00007a024

J. Bellat, J. C. Moïse, V. Cottier, C. Paulin, and A. Métivier, Effect of Water Content on the Selective Coadsorption of Gaseous p-Xylene and m-Xylene on the BaY Zeolite, Separation Science and Technology, vol.87, issue.15, pp.2335-2348, 1998.
DOI : 10.1080/01496399808545278

A. Malka-edery, K. Abdallah, P. Grenier, and F. Meunier, Influence of traces of water on adsorption and diffusion of hydrocarbons in NaX zeolite, Adsorption, vol.7, issue.1, pp.17-25, 2001.
DOI : 10.1023/A:1011216832274

C. Pichon, Étude structurale et énergétique de l'adsorption des isomères para-et méta-du xylène dans la zéolithe BaX préhydratée. Caractérisation par diffraction des neutrons et thermodésorption programmée, 1999.

J. C. Moïse, Équilibres de coadsorption du p-xylène et du l-xylène par les zéolithes X et Y. Effet du cation compensateur, de la température et du taux d'hydratation de la zéolithe sur la sélectivité d'adsorption, 1999.

F. M. Higgins, N. H. De-leeuw, and S. C. Parker, « Modelling the effect of water on cation exchange in zeolite A, J. Mater. Chem, vol.12, pp.124-131, 2002.

J. A. Greathouse and E. W. Storm, Calcium hydration on montmorillonite clay surfaces studied by Monte Carlo simulation, Molecular Simulation, vol.19, issue.6-7, pp.633-647, 2002.
DOI : 10.1346/CCMN.2000.0480115

C. L. Mc-callum, T. J. Bandosz, S. C. Mcgrother, E. E. Müller, and K. E. Gubbins, A Molecular Model for Adsorption of Water on Activated Carbon:?? Comparison of Simulation and Experiment, Langmuir, vol.15, issue.2, pp.533-544, 1999.
DOI : 10.1021/la9805950

D. A. Faux, Molecular Dynamics Studies of Hydrated Zeolite 4A, The Journal of Physical Chemistry B, vol.103, issue.37, pp.7803-7808, 1999.
DOI : 10.1021/jp9907600

W. J. Mortier and H. J. , Location of univalent cations in synthetic zeolites of the Y and X type with varying silicon to aluminum ratio. I. Hydrated potassium exchanged forms, The Journal of Physical Chemistry, vol.75, issue.21, pp.3327-3334, 1971.
DOI : 10.1021/j100690a022

A. and D. Lella, Méthodes de simulation moléculaire pour l'étude de la distribution des cations et de l'adsorption de molécules polaires dans les zéolithes, thèse de doctorat de l, 2007.

J. J. Low, A. I. Benin, P. Jakubczak, J. F. Abrahamian, S. A. Faheem et al., Virtual High Throughput Screening Confirmed Experimentally: Porous Coordination Polymer Hydration, Virtual High Throughput Screening Confirmed Experimentally: Porous Coordination Polymer Hydration, pp.15834-15842, 2009.
DOI : 10.1021/ja9061344

M. Sabo, A. Henschel, H. Frode, E. Klemm, and S. Kaskel, Solution infiltration of palladium into MOF-5: synthesis, physisorption and catalytic properties, Journal of Materials Chemistry, vol.128, issue.36, pp.3827-3832, 2007.
DOI : 10.1039/b706432b

A. D. Burrows, K. Cassar, R. M. Friend, M. F. Mahon, S. P. Rigby et al., « Synthesis and characterisation of metal-organic frameworks containing bis(?-diketonate) linkers », CrystEngComm, pp.1474-1479, 2008.

L. M. Huang, H. T. Wang, J. X. Chen, Z. B. Wang, J. Y. Sun et al., Synthesis, morphology control, and properties of porous metal???organic coordination polymers, Microporous Mesoporous Mater, pp.105-114, 2003.
DOI : 10.1016/S1387-1811(02)00609-1

P. Dauber-osguthorpe, V. A. Roberts, D. J. Osguthorpe, J. Wolff, M. Genest et al., Structure and energetics of ligand binding to proteins:Escherichia coli dihydrofolate reductase-trimethoprim, a drug-receptor system, Structure and Energetics of Ligand Binding to Proteins: Escherichia coli Dihydrofolate Reductase-Trimethoprim, A Drug-Receptor System », pp.31-47, 1988.
DOI : 10.1002/prot.340040106

J. A. Greathouse and M. D. Allendorf, The Interaction of Water with MOF-5 Simulated by Molecular Dynamics, Journal of the American Chemical Society, vol.128, issue.33, pp.10678-10679, 2006.
DOI : 10.1021/ja063506b

M. Tonigold, Y. Lu, B. Bredenkötter, B. Rieger, S. Bahmüller et al., Heterogeneous Catalytic Oxidation by MFU-1: A Cobalt(II)-Containing Metal-Organic Framework, Angewandte Chemie International Edition, vol.68, issue.41, pp.7546-7550, 2009.
DOI : 10.1002/anie.200901241

J. W. Tyrrell and P. Attard, Images of Nanobubbles on Hydrophobic Surfaces and Their Interactions, Images of Nanobubbles on Hydrophobic Surfaces and Their Interactions, pp.176104-176107, 2001.
DOI : 10.1103/PhysRevLett.87.176104

R. Steitz, T. Gutberlet, T. Hauss, B. Klösgeön, R. Krastegv et al., Nanobubbles and Their Precursor Layer at the Interface of Water Against a Hydrophobic Substrate, Nanobubbles and Their Precursor Layer at the Interface of Water Against a Hydrophobic Substrate, pp.2409-2418, 2003.
DOI : 10.1021/la026731p

P. Küsgens, M. Rose, I. Senkovska, H. Fröde, A. Henschel et al., Characterization of metal-organic frameworks by water adsorption, Microporous and Mesoporous Materials, vol.120, issue.3, pp.325-330, 2009.
DOI : 10.1016/j.micromeso.2008.11.020

E. Biemmi, A. Darga, N. Stock, and T. Bein, Direct growth of Cu3(BTC)2(H2O)3??xH2O thin films on modified QCM-gold electrodes ??? Water sorption isotherms, Microporous and Mesoporous Materials, vol.114, issue.1-3, pp.380-386, 2008.
DOI : 10.1016/j.micromeso.2008.01.024

A. Kondo, T. Daimaru, H. Noguchi, T. Ohba, K. Kaneko et al., Adsorption of water on three-dimensional pillared-layer metal organic frameworks, Journal of Colloid and Interface Science, vol.314, issue.2, pp.422-426, 2007.
DOI : 10.1016/j.jcis.2007.05.090

K. Uemura, F. Onishi, Y. Yamasaki, and H. Kita, Syntheses, crystal structures, and water adsorption behaviors of jungle-gym-type porous coordination polymers containing nitro moieties, Journal of Solid State Chemistry, vol.182, issue.10, pp.2852-2857, 2009.
DOI : 10.1016/j.jssc.2009.07.048

M. Tagliabue, D. Farrusseng, S. Valencia, S. Aguado, U. Ravon et al., Natural gas treating by selective adsorption: Material science and chemical engineering interplay, Chemical Engineering Journal, vol.155, issue.3, pp.553-566, 2009.
DOI : 10.1016/j.cej.2009.09.010

URL : https://hal.archives-ouvertes.fr/hal-00463211

D. Farrusseng, C. Daniel, C. Gaudillèire, U. Ravon, Y. Schuurman et al., Heats of Adsorption for Seven Gases in Three Metal???Organic Frameworks: Systematic Comparison of Experiment and Simulation, Heats of Adsorption for Seven Gases in Three Metal-Organic Frameworks: Systematic Comparison of Experiment and Simulation, pp.7383-7388, 2009.
DOI : 10.1021/la900283t

URL : https://hal.archives-ouvertes.fr/hal-00431147

A. Nalaparaju, R. Barbarao, X. S. Zhao, and J. W. Jiang, Atomistic Insight into Adsorption, Mobility, and Vibration of Water in Ion-Exchanged Zeolite-like Metal???Organic Frameworks, ACS Nano, vol.3, issue.9, pp.2563-2572, 2009.
DOI : 10.1021/nn900605u

Y. L. Liu, V. C. Kravtsov, R. Larsen, and M. Eddaoudi, « Molecular Building Blocks Approach to the Assembly of Zeolite-like Metal-Organic Frameworks (ZMOFs) withe Extra-Large Cavities, Chem. Comm, vol.14, pp.1488-1490, 2006.

D. F. Sava, V. C. Kravtsov, F. Nouar, L. Wojtas, J. F. Eubank et al., Quest for Zeolite-like Metal???Organic Frameworks:?? On Pyrimidinecarboxylate Bis-Chelating Bridging Ligands, Quest for Zeolite-like Metal-Organic Frameworks (ZMOFs): on Pyridinecarboxylate Bis-Chelating Bridging Ligands, pp.3768-3770, 2008.
DOI : 10.1021/ja710616j

F. Nouar, J. Eckert, J. F. Eubank, T. R. Forester, and M. Eddaoudi, -ZMOF) Interaction Studies, Journal of the American Chemical Society, vol.131, issue.8, pp.2864-2870, 2009.
DOI : 10.1021/ja807229a

URL : https://hal.archives-ouvertes.fr/tel-00608886

J. M. Castillo, T. J. Vlugt, and S. Calero, Understanding Water Adsorption in Cu???BTC Metal???Organic Frameworks, Understanding Water Adsorption in Cu-BTC Metal- Organic Frameworks, pp.15934-15939, 2008.
DOI : 10.1021/jp806363w

N. Giovambattista, P. G. Debenedetti, and P. J. Rossky, Effect of Surface Polarity on Water Contact Angle and Interfacial Hydration Structure, Effect of Surface Polarity on Water Contact Angle and Interfacial Hydration Structure, pp.9581-9587, 2007.
DOI : 10.1021/jp071957s

N. Giovambattista, P. G. Debenedetti, P. G. Et, and P. J. Rossky, Effect of pressure on the phase behavior and structure of water confined between nanoscale hydrophobic and hydrophilic plates, Physical Review E, vol.73, issue.4, pp.41604-041617, 2006.
DOI : 10.1103/PhysRevE.73.041604

P. Liu, X. Huang, R. Zhou, and B. J. Berne, Observation of a dewetting transition in the collapse of the melittin tetramer, Nature, vol.7, issue.7055, pp.159-162, 2005.
DOI : 10.1021/ja9621760

D. J. Tranchemontagne, J. R. Hunt, and O. M. Yaghi, Room temperature synthesis of metal-organic frameworks: MOF-5, MOF-74, MOF-177, MOF-199, and IRMOF-0, Tetrahedron, vol.64, issue.36, pp.8553-8557, 2008.
DOI : 10.1016/j.tet.2008.06.036

N. Marzari and D. Vanderbilt, Maximally localized generalized Wannier functions for composite energy bands, Physical Review B, vol.56, issue.20, pp.12847-12865, 1997.
DOI : 10.1103/PhysRevB.56.12847

M. Sharma, R. Resta, and R. Car, Intermolecular Dynamical Charge Fluctuations in Water: A Signature of the H-Bond Network, Physical Review Letters, vol.95, issue.18, pp.187401-107404, 2005.
DOI : 10.1103/PhysRevLett.95.187401

R. Iftimie and M. E. Tuckerman, Decomposing total IR spectra of aqueous systems into solute and solvent contributions: A computational approach using maximally localized Wannier orbitals, The Journal of Chemical Physics, vol.122, issue.21, pp.214508-214518, 2005.
DOI : 10.1063/1.1908950

M. Gaigeot and M. Sprik, Ab Initio Molecular Dynamics Computation of the Infrared Spectrum of Aqueous Uracil, The Journal of Physical Chemistry B, vol.107, issue.38, pp.10344-10358, 2003.
DOI : 10.1021/jp034788u

T. Sagara, J. Klassen, and E. Glanz, Computational study of hydrogen binding by metal-organic framework-5, The Journal of Chemical Physics, vol.121, issue.24, pp.12543-12547, 2004.
DOI : 10.1063/1.1809608

F. Wang, D. P. Landau, and . Efficient, Multiple-Range Random Walk Algoritm to Calculate the Density of States, Phys. Rev. Lett, vol.85, pp.2050-2053, 2001.

F. Wang and D. P. Landau, « Determing the density of states for classical statistical models: A random walk algorithm to produce a flat histogram, Phys. Rev. E, vol.64, pp.1-16, 2001.

M. Shell, P. Debenedetti, and A. Panagiotopoulos, Generalization of the Wang-Landau method for off-lattice simulations, Physical Review E, vol.66, issue.5, pp.56703-056711, 2002.
DOI : 10.1103/PhysRevE.66.056703

P. Poulain, F. Calvo, R. Antoine, M. Broyer, and P. Dugourd, Performances of Wang-Landau algorithms for continuous systems, Physical Review E, vol.73, issue.5, pp.56704-056713, 2006.
DOI : 10.1103/PhysRevE.73.056704

URL : https://hal.archives-ouvertes.fr/hal-00142107

N. Rathore, Q. Yan, and J. J. De-pablo, Molecular simulation of the reversible mechanical unfolding of proteins, The Journal of Chemical Physics, vol.120, issue.12, pp.5781-5788, 2004.
DOI : 10.1063/1.1649314

E. B. Kim, R. Faller, Q. Yan, N. L. Abbott, and J. J. De-pablo, Potential of mean force between a spherical particle suspended in a nematic liquid crystal and a substrate, The Journal of Chemical Physics, vol.117, issue.16, pp.7781-7787, 2002.
DOI : 10.1063/1.1508365

M. Chopra, M. Müller, and J. J. De-pablo, Order-parameter-based Monte Carlo simulation of crystallization, The Journal of Chemical Physics, vol.124, issue.13, pp.1-8, 2006.
DOI : 10.1063/1.2178324

S. Bhattacharyya, S. Baran-kumar, S. Kanti-dutta, E. R. Tiekink, and M. Chaudhury, S) Ligands with Flexible Pyrazolyl Arms:?? Syntheses, Structure, and Redox and Spectroscopic Properties, Zinc(II) and Copper(II) Complexes of Pentacoordinating Ligands with Flexible Pyrazolyl Arms: Syntheses , Structure and Redox and Spectroscopic Properties, pp.1967-1973, 1996.
DOI : 10.1021/ic950594k

H. Nekola and D. Rehder, A penta-coordinated zinc complex containing a bio-mimetic NS2S???2 (thiolate???thioether) ligand, Inorganica Chimica Acta, vol.337, pp.467-469, 2002.
DOI : 10.1016/S0020-1693(02)01110-6

A. Luzar, D. Chandler, and . Hydrogen, Hydrogen-bond kinetics in liquid water, Nature, vol.379, issue.6560, pp.55-57, 1996.
DOI : 10.1038/379055a0